[3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphate

• ChemBase ID: 129898
• Molecular Formular: C10H13N2O8P--
• Molecular Mass: 320.192581
• Monoisotopic Mass: 320.04095202
• SMILES: Cc1cn(C2CC(O)C(COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O
• Canonical SMILES: OC1CC(OC1COP(=O)([O-])[O-])n1cc(C)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H15N2O8P/c1-5-3-12(10(15)11-9(5)14)8-2-6(13)7(20-8)4-19-21(16,17)18/h3,6-8,13H,2,4H2,1H3,(H,11,14,15)(H2,16,17,18)/p-2
• InChIKey: GYOZYWVXFNDGLU-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-hydroxy-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphate
• IUPAC Traditional name: thymidine monophosphate
• Synonyms: Thymidine monophosphate

Database IDs

• Beilstein Number: 3916216
• PubChem SID: 162224184
• PubChem CID: 4073694; 16755631
• CHEBI ID: 26999
• CHEMBL: 394429
• Chemspider ID: 10239189
• Wikipedia Title: Thymidine_monophosphate

CALCULATED PROPERTIES

• Acid pKa: 1.2327578
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -3.682989
• LogD (pH = 7.4): -4.7672625
• Log P: -1.2426196
• Molar Refractivity: 64.0415 cm^3
• Polarizability: 26.3301 Å^3
• Polar Surface Area: 151.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true